3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one

C25H28N2O6S2 — CID 3687515

IUPAC3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1sc(C(=O)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c2c1C=CCC2
InChIInChI=1S/C25H28N2O6S2/c1-35(30,31)24-21-10-6-5-9-20(21)22(34-24)23(28)26-13-11-17(12-14-26)27-15-19(33-25(27)29)16-32-18-7-3-2-4-8-18/h2-4,6-8,10,17,19H,5,9,11-16H2,1H3
InChIKeyZOLQSULGGQJCIC-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.62
Rot. Bonds6

About 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one

3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 3687515) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
PubChem CID3687515
Molecular FormulaC25H28N2O6S2
Molecular Weight516.64 g/mol
Exact Mass516.14
IUPAC Name3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1sc(C(=O)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c2c1C=CCC2
InChIInChI=1S/C25H28N2O6S2/c1-35(30,31)24-21-10-6-5-9-20(21)22(34-24)23(28)26-13-11-17(12-14-26)27-15-19(33-25(27)29)16-32-18-7-3-2-4-8-18/h2-4,6-8,10,17,19H,5,9,11-16H2,1H3
InChIKeyZOLQSULGGQJCIC-UHFFFAOYSA-N
XLogP3.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 4686280
ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74227484
5-[(4-methoxyphenoxy)methyl]-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3519144
5-[(4-methoxyphenoxy)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3751432
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5-[(4-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 3864755
3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 5102762
3-[1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 4992737
methyl 4-methoxy-5-[4-[5-[(4-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]sulfonylthiophene-3-carboxylate
CID 3282110
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carboxamide
CID 5006435
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
CID 3866913
3-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-5-[(4-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 23959993
ethyl 2-[(E)-[2-oxo-2-[4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidin-1-yl]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
CID 135613260

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (CID 3687515) is 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is CS(=O)(=O)c1sc(C(=O)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c2c1C=CCC2.
What is the InChIKey of 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is ZOLQSULGGQJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-35(30,31)24-21-10-6-5-9-20(21)22(34-24)23(28)26-13-11-17(12-14-26)27-15-19(33-25(27)29)16-32-18-7-3-2-4-8-18/h2-4,6-8,10,17,19H,5,9,11-16H2,1H3.
What are the key properties of 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 516.64 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 3687515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).